BioLiP

PDB

BioLiP

PDB CCD ID:

NPH

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O3 S

InChI:

InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1

InChIKey:

ZFGIPRHDRFOMFO-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2cc(c3cccnc3c2nc1)NC(=O)CSC[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](CSCC(=O)Nc1cc2cccnc2c3ncccc13)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc2cc(c3cccnc3c2nc1)NC(=O)CSCC(C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CSCC(=O)Nc2cc1cccnc1c3ncccc23
CACTVS 3.341	N[C@@H](CSCC(=O)Nc1cc2cccnc2c3ncccc13)C(O)=O

Name:

CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE

DrugBank:

DB04437

ZINC:

ZINC000006079992

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).