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BioLiP

PDB CCD ID: 4D5
Number of entries in BioLiP: 1
Chemical formula: C28 H27 Cl2 N9 O5
InChI: InChI=1S/C28H27Cl2N9O5/c1-43-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-44-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/m0/s1
InChIKey: JXLVPHOTGHZUCE-ZSIUJALASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](CC(=O)N3CCOCC3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](CC(=O)N3CCOCC3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
OpenEye OEToolkits 1.9.2COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](CC(=O)N3CCOCC3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl
OpenEye OEToolkits 1.9.2COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(CC(=O)N3CCOCC3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl
ACDLabs 12.01c1(ccc(cc1)c2c(nc(n2)C(NC(=O)[C@H]=[C@H]c3cc(ccc3n4cnnn4)Cl)CC(=O)N5CCOCC5)Cl)NC(OC)=O
Name:methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
ChEMBL: CHEMBL3580755
ZINC: ZINC000164459263
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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