ISDA: 1IVR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CBA

IUPAC Name: N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H17 N2 O11 P

Molecular weight: 396.244

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 8

Rotatable Bonds: 15

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(3R)-2,3-dihydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-aspartic acid
OpenEye OEToolkits	1.5.0	(2R,3R)-2,3-dihydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]butanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(O)C(O)(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
SMILES_CANONICAL	CACTVS	3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](O)([C@@H](O)C(O)=O)C(O)=O)c1O
SMILES	CACTVS	3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[C](O)([CH](O)C(O)=O)C(O)=O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@]([C@H](C(=O)O)O)(C(=O)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C(=O)O)O)(C(=O)O)O)O
InChI	InChI	1.03	InChI=1S/C12H17N2O11P/c1-5-8(15)7(6(2-13-5)4-25-26(22,23)24)3-14-12(21,11(19)20)9(16)10(17)18/h2,9,14-16,21H,3-4H2,1H3,(H,17,18)(H,19,20)(H2,22,23,24)/t9-,12+/m0/s1
InChIKey	InChI	1.03	SMJZVFGOJYUMBO-JOYOIKCWSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	446370
ZINC	ZINC000015604329