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BioLiP

PDB CCD ID: 8W3
Number of entries in BioLiP: 1
Chemical formula: C30 H32 Cl N5 O6
InChI: InChI=1S/C30H32ClN5O6/c1-3-25(18-9-11-23(29(38)39)24(32)15-18)34-30(40)36-17-27(35-42-22-7-5-4-6-8-22)33-16-20(28(36)37)13-19-14-21(31)10-12-26(19)41-2/h4-12,14-15,20,25H,3,13,16-17,32H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t20-,25-/m1/s1
InChIKey: LHASZEBEQGPCFM-CJFMBICVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(c1ccc(c(c1)N)C(=O)O)NC(=O)N2CC(=NOc3ccccc3)NCC(C2=O)Cc4cc(ccc4OC)Cl
CACTVS 3.385CC[C@@H](NC(=O)N1CC(/NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)=N/Oc3ccccc3)c4ccc(C(O)=O)c(N)c4
CACTVS 3.385CC[CH](NC(=O)N1CC(NC[CH](Cc2cc(Cl)ccc2OC)C1=O)=NOc3ccccc3)c4ccc(C(O)=O)c(N)c4
OpenEye OEToolkits 2.0.6CC[C@H](c1ccc(c(c1)N)C(=O)O)NC(=O)N2C/C(=N/Oc3ccccc3)/NC[C@H](C2=O)Cc4cc(ccc4OC)Cl
Name:2-amino-4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-7-oxo-3-(phenoxyimino)-1,4-diazepane-1-carboxamido)propyl)benzoic acid;
2-azanyl-4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-7-oxidanylidene-3-phenoxyimino-1,4-diazepan-1-yl] carbonylamino]propyl]benzoic acid
ChEMBL: CHEMBL4206099
ZINC: ZINC000169707613
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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