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BioLiP

PDB CCD ID: 558
Number of entries in BioLiP: 2
Chemical formula: C23 H21 Cl N6
InChI: InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26)/t14-/m1/s1
InChIKey: SBRJLPKKZHHGCO-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nnc2n1-c3ccc(cc3N(CC2C)c4ccc(cc4)Cl)c5ccc(nc5)N
OpenEye OEToolkits 1.9.2Cc1nnc2n1-c3ccc(cc3N(C[C@H]2C)c4ccc(cc4)Cl)c5ccc(nc5)N
ACDLabs 12.01c1cc(N)ncc1c3cc2N(CC(c4n(c2cc3)c(C)nn4)C)c5ccc(Cl)cc5
CACTVS 3.385C[CH]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5
CACTVS 3.385C[C@@H]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5
Name:5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine
ChEMBL: CHEMBL4780530
ZINC: ZINC000142489941
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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