BioLiP

PDB

BioLiP

PDB CCD ID:

MOC

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O4

InChI:

InChI=1S/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h6H,2-4,15-16H2,1H3,(H2,17,21)/t6-/m1/s1

InChIKey:

SMCLMIIQNWUTHU-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3)N)COC(=O)N)N
CACTVS 3.341	CC1=C(N)C(=O)c2c(COC(N)=O)c3C[C@@H](N)Cn3c2C1=O
ACDLabs 10.04	O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3)COC(=O)N
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H](C3)N)COC(=O)N)N
CACTVS 3.341	CC1=C(N)C(=O)c2c(COC(N)=O)c3C[CH](N)Cn3c2C1=O

Name:

CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER

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).