BioLiP

PDB

BioLiP

PDB CCD ID:

C31

Number of entries in BioLiP:

Chemical formula:

C12 H21 N4 O8 P

InChI:

InChI=1S/C12H21N4O8P/c13-3-1-5-22-10-9(17)7(6-23-25(19,20)21)24-11(10)16-4-2-8(14)15-12(16)18/h2,4,7,9-11,17H,1,3,5-6,13H2,(H2,14,15,18)(H2,19,20,21)/t7-,9-,10-,11-/m1/s1

InChIKey:

XUVXRCKZTRKVOD-QCNRFFRDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)OCCCN
ACDLabs 10.04	O=C1N=C(N)C=CN1C2OC(C(O)C2OCCCN)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCCN
CACTVS 3.341	NCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N
CACTVS 3.341	NCCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N

Name:

2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE

ZINC:

ZINC000058649786

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).