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BioLiP

PDB CCD ID: NR7
Number of entries in BioLiP: 1
Chemical formula: C29 H30 Cl N5 O4
InChI: InChI=1S/C29H30ClN5O4/c1-39-29(38)32-21-10-11-22-23(16-21)33-26(36)9-4-2-3-8-25(28-31-17-24(22)34-28)35-13-12-19(15-27(35)37)18-6-5-7-20(30)14-18/h2-3,5-7,10-11,14,16-17,19,25H,4,8-9,12-13,15H2,1H3,(H,31,34)(H,32,38)(H,33,36)/b3-2+/t19-,25-/m0/s1
InChIKey: YMEHWISYYMKMFO-WOMRJYOTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CCC=CCC(c3[nH]cc2n3)N4CCC(CC4=O)c5cccc(c5)Cl
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CCC=CC[CH](N3CC[CH](CC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CC/C=C/C[C@@H](c3[nH]cc2n3)N4CC[C@@H](CC4=O)c5cccc(c5)Cl
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](N3CC[C@@H](CC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1
ACDLabs 12.01c1c(cc2c(c1)c5cnc(C(CC=CCCC(N2)=O)N4C(CC(c3cccc(Cl)c3)CC4)=O)n5)NC(OC)=O
Name:methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
ChEMBL: CHEMBL4438562
ZINC: ZINC000205444408
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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