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BioLiP

PDB CCD ID: 9FA
Number of entries in BioLiP: 1
Chemical formula: C29 H28 Cl N9 O4
InChI: InChI=1S/C29H28ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1
InChIKey: APJDXGPCNQYTQN-KZFYFAAKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1
ACDLabs 12.01[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5
OpenEye OEToolkits 2.0.6CC1CC(=O)Nc2cc(ccc2-c3c[nH]c(n3)C(CC=C1)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)NC(=O)OC
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)C[CH](C)C=CC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1
OpenEye OEToolkits 2.0.6C[C@@H]\1CC(=O)Nc2cc(ccc2-c3c[nH]c(n3)[C@H](C/C=C1)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)NC(=O)OC
Name:methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
ChEMBL: CHEMBL4063677
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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