ISDA: 9RGE

Structural Complex

Chemical ID: P1L

IUPAC Name: S-PALMITOYL-L-CYSTEINE

Formal Charge: 0

Type: L-PEPTIDE LINKING

Physiochemical Descriptor:

Formula: C19 H37 N O3 S

Molecular weight: 359.567

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 19

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	S-hexadecanoyl-L-cysteine
OpenEye OEToolkits	1.5.0	(2R)-2-amino-3-hexadecanoylsulfanyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CSC(=O)CCCCCCCCCCCCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)SC[CH](N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)SCC(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1
InChIKey	InChI	1.03	FRAMWPHPFIXRCP-KRWDZBQOSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB08342
PubChem	46937142
ChEBI	22065
ZINC	ZINC000053683097
SureChEMBL	SCHEMBL359019