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BioLiP

PDB CCD ID: S80
Number of entries in BioLiP: 1
Chemical formula: C20 H37 N3 O6
InChI: InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
InChIKey: JLEGVELHGVWFGG-BBWFWOEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(CCCO)C(=O)NO)C(=O)NC1CCCCN(C1=O)CCOC
CACTVS 3.341COCCN1CCCC[CH](NC(=O)[CH](CC(C)C)[CH](CCCO)C(=O)NO)C1=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(CCCO)C(=O)NO)C(=O)N[C@H]1CCCCN(C1=O)CCOC
ACDLabs 10.04O=C(NO)C(CCCO)C(C(=O)NC1C(=O)N(CCOC)CCCC1)CC(C)C
Name:N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE;
A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 INHIBITOR
DrugBank: DB02090
ZINC: ZINC000033821511
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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