BioLiP

PDB

BioLiP

PDB CCD ID:

A1BD9

Number of entries in BioLiP:

Chemical formula:

C21 H27 Cl N2 O

InChI:

InChI=1S/C21H27ClN2O/c1-17-9-13-10-18(17,2)20(4)12-21(13,11-19(17,20)3)16(25)24-23-15-8-6-5-7-14(15)22/h5-8,13,23H,9-12H2,1-4H3,(H,24,25)/t13-,17+,18-,19+,20-,21-

InChIKey:

QIIVRWPXXLVVLA-RWMHZFLXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC12CC3CC1(C4(C2(CC3(C4)C(=O)NNc5ccccc5Cl)C)C)C
CACTVS 3.385	C[C]12CC3C[C]1(C)[C]4(C)CC3(C[C]24C)C(=O)NNc5ccccc5Cl
ACDLabs 14.52	Clc1ccccc1NNC(=O)C12CC3(C)C4(C)CC2CC4(C)C3(C)C1
CACTVS 3.385	C[C@@]12CC3C[C@]1(C)[C@]4(C)CC3(C[C@]24C)C(=O)NNc5ccccc5Cl
OpenEye OEToolkits 3.1.0.0	C[C@@]12CC3C[C@@]1([C@]4([C@@]2(CC3(C4)C(=O)NNc5ccccc5Cl)C)C)C

Name:

(1s,3R,4R,6r,8S,9S)-N'-(2-chlorophenyl)-3,4,8,9-tetramethyltetracyclo[4.4.0.0~3,9~.0~4,8~]decane-1-carbohydrazide

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).