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BioLiP Library

PDB CCD ID: 9F1
Number of entries in BioLiP: 1
Chemical formula: C27 H26 Cl F2 N5 O4
InChI: InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1
InChIKey: UUVQJAVRCULCGQ-WTAWDTCZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc3Cl)NC(c4c(F)cc(cc4F)C)=O)=O
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)F)C(=O)NC2CC=CC(CC(=O)Nc3cc(ccc3-c4c([nH]c2n4)Cl)NC(=O)OC)C)F
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)F)C(=O)N[C@H]2C/C=C/[C@@H](CC(=O)Nc3cc(ccc3-c4c([nH]c2n4)Cl)NC(=O)OC)C)F
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)C[CH](C)C=CC[CH](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1
Name:methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
ChEMBL: CHEMBL4086540
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)(download the PDF file).
  • 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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