BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O5

InChI:

InChI=1S/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h6,12,20H,2-3,15-16H2,1H3,(H2,17,22)/t6-,12-/m0/s1

InChIKey:

XNHZZRIKMUCTHU-QTTZVWFDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@@H]3O)N)COC(=O)N)N
ACDLabs 10.04	O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3O)COC(=O)N
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3O)N)COC(=O)N)N
CACTVS 3.341	CC1=C(N)C(=O)c2c(COC(N)=O)c3[CH](O)[CH](N)Cn3c2C1=O
CACTVS 3.341	CC1=C(N)C(=O)c2c(COC(N)=O)c3[C@@H](O)[C@@H](N)Cn3c2C1=O

Name:

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

ChEMBL:

CHEMBL295703

ZINC:

ZINC000029338282

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).