ISDA: 1DJ9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KAM

IUPAC Name: N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]

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: C17 H27 N2 O8 P

Molecular weight: 418.379

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 5

Rotatable Bonds: 18

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(8S)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid
OpenEye OEToolkits	1.5.0	(8S)-8-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-7-oxo-nonanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCCCCC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O
SMILES	CACTVS	3.341	C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)CCCCCC(=O)O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)CCCCCC(=O)O)O
InChI	InChI	1.03	InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1
InChIKey	InChI	1.03	YXEXNGWPUWJMIT-NSHDSACASA-N

Chemical Database Mapping