63 SMILES Strings for Beta-lactamase SHV-1

Compound Name
SMILES String
COC(=O)C1N2[C@@H](CC2=O)O\C1=C(/C\C=C\c1ccccc1)C=O
OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O |r|
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)Cn3ccnn3
[H][C@@]12[C@H](CO)C(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O |r,@@:12|
CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C
O=CC=C1O[C@@H]2CC(=O)N2C1(CC=Cc1ccccc1)C(=O)OCc1ccccc1 |w:12.13,2.1|
OCC=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:8.16,3.3|
OCC=CCC1(N2[C@@H](CC2=O)OC1=CC=O)C(=O)OCc1ccccc1 |w:13.15,3.3|
COC(=O)C1(CC=Cc2ccccc2)N2[C@@H](CC2=O)OC1=CC=O |w:6.5,21.24|
COC(=O)C1N2[C@@H](CC2=O)OC1=C(CC=C)C=O |w:11.12|
COC(=O)C1(CC=C)N2[C@@H](CC2=O)OC1=CC=O |w:15.17|
CC(C)(C)C(=O)OCOC(=O)C1N2[C@@H](CC2=O)OC1=C(CC=Cc1ccccc1)C=O |w:18.19,21.22|
CC(C)(C)C(=O)OCOC(=O)C1(CC=Cc2ccccc2)N2[C@@H](CC2=O)OC1=CC=O |w:13.12,28.31|
OC(=O)C(CC=C)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:7.15|
OC(=O)C(CC=Cc1ccccc1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:13.22,5.4|
OC(=O)C=C1O[C@@H]2CC(=O)N2C1(C\C=C\c1ccccc1)C(=O)OCc1ccccc1 |r,w:3.2|
COC(=O)C1N2[C@@H](CC2=O)OC1=C(CC=C)C(O)=O |w:11.12|
COC(=O)C1N2[C@@H](CC2=O)OC1=C(CC=Cc1ccccc1)C(O)=O |w:11.12,14.15|
COC(=O)C1(C\C=C\c2ccccc2)N2[C@@H](CC2=O)OC1=CC(O)=O |r,w:21.24|
CC(C)(C)C(=O)OCOC(=O)C1N2[C@@H](CC2=O)OC1=C(CC=Cc1ccccc1)C(O)=O |w:18.19,21.22|
OCC(CC=C)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:6.14|
OCC(CC=Cc1ccccc1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:12.21,4.3|
ICC1CC(C(=O)O1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |r,w:4.4|
COC(=O)C1N2[C@@H](CC2=O)O\C1=C1/CC(CI)OC1=O |r|
CC1C\C(C(=O)O1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |r|
[N-]=[N+]=NCC1C\C(C(=O)O1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |r|
CC1C\C(C(=O)O1)=C1/O[C@@H]2CC(=O)N2C1C(O)=O |r|
CC1CC(C(=O)O1)=C1O[C@@H]2CC(=O)N2C1C(O)=O |r,w:3.3|
CCCC(C(O)=O)=C1O[C@@H]2CC(=O)N2C1C(O)=O |w:7.15|
COC(=O)C1N2[C@@H](CC2=O)OC1=C(CCCc1ccccc1)C(O)=O |w:11.12|
CCCC(C(O)=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OC |w:7.15|
COC(=O)C1N2[C@@H](CC2=O)OC1=C(CCCc1ccccc1)C(=O)OC |w:11.12|
OC(=O)C(CC=CCN(Cc1ccccc1)C(=O)OCc1ccccc1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |w:26.36,5.4|
ICC1CC(CO1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |r,w:4.4,2.1|
[O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c3CCCc3sc2n1 |t:3|
[H][C@]12S[C@@](C)(CSc3nc4ccccc4s3)[C@@H](N1C(=O)[C@H]2Br)C(O)=O
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CSc1nnnn1C)S2(=O)=O
[H][C@]12S[C@@](C)(CSc3nc4ccccc4o3)[C@@H](N1C(=O)[C@H]2Br)C(O)=O
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2Br)C(O)=O
[H][C@]12S[C@@](C)(CSc3nc[nH]n3)[C@@H](N1C(=O)[C@H]2Br)C(O)=O
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CSc1nccn1C)S2(=O)=O
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CSc1nc3ccccc3[nH]1)S2(=O)=O
[H][C@]12S[C@@](C)(CSC3=NCCS3)[C@@H](N1C(=O)[C@H]2Br)C(O)=O |t:7|
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CSc1nc3ccccc3o1)S2(=O)=O
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CSC1=NCCS1)S2(=O)=O |t:15|
[H][C@]12S[C@@](C)(CSc3nnnn3C)[C@@H](N1C(=O)[C@H]2Br)C(O)=O
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CSc1nncn1C)S2(=O)=O
[H][C@]12S[C@@](C)(CSc3nccn3C)[C@@H](N1C(=O)[C@H]2Br)C(O)=O
C[C@]1(\C=C\C#N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O
B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O
CC(=O)NCB(O)O
CCO[C@@H]1CCC[C@H]2[C@H]3N(C(=O)\C3=C\C)C(C([O-])=O)=C12 |t:19|
CO[C@H]1CCC[C@@H]2[C@H]3N(C(=O)\C3=C\C)C(C([O-])=O)=C12 |t:18|
C\C=C1/[C@H]2[C@H]3CCC[C@H](OCCC#N)C3=C(N2C1=O)C([O-])=O |c:15|
C\C=C1/[C@H]2[C@H]3CCC[C@H](OC(C)C)C3=C(N2C1=O)C([O-])=O |c:14|
CCO[C@H]1CCC[C@@H]2[C@H]3N(C(=O)\C3=C\C)C(C([O-])=O)=C12 |t:19|
C\C=C1/[C@H]2[C@H]3CCC[C@H](OCCF)C3=C(N2C1=O)C([O-])=O |c:14|
CCCCO[C@@H]1CCC[C@H]2[C@H]3N(C(=O)\C3=C\C)C(C([O-])=O)=C12 |t:21|
CCCCO[C@H]1CCC[C@@H]2[C@H]3N(C(=O)\C3=C\C)C(C([O-])=O)=C12 |t:21|
[H][C@]12SC=C(N1C(=O)\C2=C\c1cc2CSCn2n1)C(O)=O |r,c:3|
C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C([O-])=O |r|
[H][C@]12SC=C(N1C(=O)\C2=C\c1cc2CCSCn2n1)C(O)=O |r,c:3|