BioLiP

PDB

BioLiP

PDB CCD ID:

KEA

Number of entries in BioLiP:

Chemical formula:

C9 H13 N6 O7 P

InChI:

InChI=1S/C9H13N6O7P/c10-5-1-2-15(9(17)12-5)8-6(13-14-11)7(16)4(22-8)3-21-23(18,19)20/h1-2,4,6-8,16H,3H2,(H2,10,12,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1

InChIKey:

GXKFYGVDGIPSIP-XVFCMESISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)N=[N+]=[N-]
CACTVS 3.385	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2N=[N+]=[N-]
ACDLabs 12.01	C2(O)C(C(N1C=CC(N)=NC1=O)OC2COP(=O)(O)O)N=[N+]=[N-]
CACTVS 3.385	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2N=[N+]=[N-]
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)N=[N+]=[N-]

Name:

2'-azido-2'-deoxycytidine 5'-(dihydrogen phosphate);
2'-azidocytidine monophosphate

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).