BioLiP

PDB

BioLiP

PDB CCD ID:

JHC

Number of entries in BioLiP:

Chemical formula:

C26 H29 Cl N6 O2

InChI:

InChI=1S/C26H29ClN6O2/c1-4-18(3)23-16-31(26-30-21-15-19(27)7-9-24(21)35-26)12-5-13-32(23)25(34)20-14-17(2)6-8-22(20)33-28-10-11-29-33/h6-11,14-15,18,23H,4-5,12-13,16H2,1-3H3/t18-,23+/m0/s1

InChIKey:

CRLKYMWQHWKXAE-FDDCHVKYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl
CACTVS 3.385	CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
ACDLabs 12.01	N3(c2oc1c(cc(cc1)Cl)n2)CC(C(CC)C)N(CCC3)C(=O)c4c(ccc(c4)C)n5nccn5
CACTVS 3.385	CC[CH](C)[CH]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
OpenEye OEToolkits 2.0.7	CCC(C)C1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl

Name:

[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).