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Summary Geometry Related PDB entries

AQD

Summary

Name:	Nemonapride
Synonyms:	N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
Formula:	C21 H26 Cl N3 O2
Formal charge:	0
Formula weight:	387.903 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
OpenEye OEToolkits	2.0.6	5-chloranyl-2-methoxy-4-(methylamino)-~{N}-[(2~{R},3~{R})-2-methyl-1-(phenylmethyl)pyrrolidin-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1c(cc(c(c1)NC)Cl)C(=O)NC2CCN(C2C)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
InChIKey	InChI	1.03	KRVOJOCLBAAKSJ-RDTXWAMCSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C
SMILES	CACTVS	3.385	CNc1cc(OC)c(cc1Cl)C(=O)N[CH]2CCN(Cc3ccccc3)[CH]2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1[C@@H](CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC1C(CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl

223790

PDB entries from 2024-08-14

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