BioLiP

PDB

BioLiP

PDB CCD ID:

83P

Number of entries in BioLiP:

Chemical formula:

C27 H24 N6 O3

InChI:

InChI=1S/C27H24N6O3/c1-28-26(34)24-13-19-18-4-2-3-5-20(18)32-23(19)15-33(24)27(35)25-16(8-11-36-25)14-31-17-6-7-21-22(12-17)30-10-9-29-21/h2-12,24,31-32H,13-15H2,1H3,(H,28,34)/t24-/m1/s1

InChIKey:

WHELPQVBBOUXAO-XMMPIXPASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CNC(=O)C3Cc2c1c(cccc1)nc2CN3C(=O)c4occc4CNc5cc6c(cc5)nccn6
OpenEye OEToolkits 2.0.6	CNC(=O)C1Cc2c3ccccc3[nH]c2CN1C(=O)c4c(cco4)CNc5ccc6c(c5)nccn6
OpenEye OEToolkits 2.0.6	CNC(=O)[C@H]1Cc2c3ccccc3[nH]c2CN1C(=O)c4c(cco4)CNc5ccc6c(c5)nccn6
CACTVS 3.385	CNC(=O)[CH]1Cc2c(CN1C(=O)c3occc3CNc4ccc5nccnc5c4)[nH]c6ccccc26
CACTVS 3.385	CNC(=O)[C@H]1Cc2c(CN1C(=O)c3occc3CNc4ccc5nccnc5c4)[nH]c6ccccc26

Name:

(R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;
(3R)-N-methyl-2-(3-{[(quinoxalin-6-yl)amino]methyl}furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxamide

ChEMBL:

CHEMBL4850816

ZINC:

ZINC000205123432

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).