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BioLiP

PDB CCD ID: QLM
Number of entries in BioLiP: 1
Chemical formula: C29 H30 Cl N9 O5
InChI: InChI=1S/C29H30ClN9O5/c1-43-28(41)22-6-4-3-5-21(35-26(40)12-7-17-13-18(30)8-11-25(17)39-16-32-37-38-39)27-31-15-24(36-27)20-10-9-19(14-23(20)34-22)33-29(42)44-2/h7-16,21-22,34H,3-6H2,1-2H3,(H,31,36)(H,33,42)(H,35,40)/b12-7+/t21-,22+/m0/s1
InChIKey: IMAMZDHZESKXTJ-VFPWRSFOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)[C@H]1CCCC[C@@H](c2[nH]c(cn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
CACTVS 3.385COC(=O)Nc1ccc2c(N[CH](CCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(=O)OC)c1
CACTVS 3.385COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(=O)OC)c1
OpenEye OEToolkits 2.0.6COC(=O)C1CCCCC(c2[nH]c(cn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
ACDLabs 12.01[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(=O)OC)c4cc(Cl)ccc4n5nnnc5
Name:methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
ChEMBL: CHEMBL4640111
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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