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SQQ

SQQ
Name:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
Formula:	C31 H29 Cl N6 O4
SMILES:	COc1ccccc1Nc2ncc3C=C(C(=O)N(C[CH]4OC[CH](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6
InChi:	InChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28-
Definition date:	2020-11-30
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one

RY8

RY8
Name:	N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide
Formula:	C19 H19 N3 O3 S2
SMILES:	Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[S](N)(=O)=O
InChi:	InChI=1S/C19H19N3O3S2/c1-11-8-16(27(20,24)25)9-17(12(11)2)22-19(23)15-6-4-14(5-7-15)18-10-26-13(3)21-18/h4-10H,1-3H3,(H,22,23)(H2,20,24,25)
Definition date:	2020-11-02
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	~{N}-(2,3-dimethyl-5-sulfamoyl-phenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide

RYE

RYE
Name:	hydrolyzed ceftazidime
Formula:	C22 H25 N6 O8 S2
SMILES:	CC(C)(ON=C(C(=O)N[CH]([CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3)C(O)=O
InChi:	InChI=1S/C22H24N6O8S2/c1-22(2,20(34)35)36-27-14(12-10-38-21(23)24-12)16(29)25-15(19(32)33)17-26-13(18(30)31)11(9-37-17)8-28-6-4-3-5-7-28/h3-7,10,15,17,26H,8-9H2,1-2H3,(H5-,23,24,25,29,30,31,32,33,34,35)/p+1/b27-14-/t15-,17+/m0/s1
Synonyms:	(2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Definition date:	2020-11-03
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

X2Y

X2Y
Name:	2,4-di-O-sulfo-alpha-L-fucopyranose
Formula:	C6 H12 O11 S2
SMILES:	C1(C(C(C(C(O1)O)OS(O)(=O)=O)O)OS(O)(=O)=O)C
InChi:	InChI=1S/C6H12O11S2/c1-2-4(16-18(9,10)11)3(7)5(6(8)15-2)17-19(12,13)14/h2-8H,1H3,(H,9,10,11)(H,12,13,14)/t2-,3+,4+,5-,6+/m0/s1
Synonyms:	6-deoxy-2,4-di-O-sulfo-alpha-L-galactopyranose
Definition date:	2020-11-23
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	6-deoxy-2,4-di-O-sulfo-alpha-L-galactopyranose

X34

X34
Name:	4-O-sulfo-alpha-L-fucopyranose
Formula:	C6 H12 O8 S
SMILES:	C1(C(OS(O)(=O)=O)C(O)C(O)C(O)O1)C
InChi:	InChI=1S/C6H12O8S/c1-2-5(14-15(10,11)12)3(7)4(8)6(9)13-2/h2-9H,1H3,(H,10,11,12)/t2-,3-,4-,5+,6+/m0/s1
Synonyms:	6-deoxy-4-O-sulfo-alpha-L-galactopyranose
Definition date:	2020-11-23
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	6-deoxy-4-O-sulfo-alpha-L-galactopyranose

W4V

W4V
Name:	6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine
Formula:	C8 H9 N5
SMILES:	n3n2c(c1CCCc1nc2nc3)N
InChi:	InChI=1S/C8H9N5/c9-7-5-2-1-3-6(5)12-8-10-4-11-13(7)8/h4H,1-3,9H2
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine

QSK

QSK
Name:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid
Formula:	C10 H13 F3 N3 O7 P
SMILES:	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)=O)[CH](O)[CH]2OC(F)(F)F
InChi:	InChI=1S/C10H13F3N3O7P/c11-10(12,13)23-7-6(17)4(3-21-24(19)20)22-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,24H,3H2,(H,19,20)(H2,14,15,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2020-07-31
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid

W4Y

W4Y
Name:	1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C11 H15 N3 O2 S
SMILES:	C1(=O)NC(N(CCOC(C)C)c2ccnc12)=S
InChi:	InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

W51

W51
Name:	6-[(1s,4s)-2-azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine
Formula:	C11 H15 Cl N4
SMILES:	C3C2CN(c1c(c(N)ncn1)Cl)C(CC2)C3
InChi:	InChI=1S/C11H15ClN4/c12-9-10(13)14-6-15-11(9)16-5-7-1-3-8(16)4-2-7/h6-8H,1-5H2,(H2,13,14,15)/t7-,8+
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	6-[(1s,4s)-2-azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine

QSQ

QSQ
Name:	[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite
Formula:	C11 H13 F3 N5 O6 P
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](COP(O)O)[CH](O)[CH]3OC(F)(F)F
InChi:	InChI=1S/C11H13F3N5O6P/c12-11(13,14)25-7-6(20)4(1-23-26(21)22)24-10(7)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-22H,1H2,(H2,15,16,17)/t4-,6-,7-,10-/m1/s1
Definition date:	2020-07-31
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite

W57

W57
Name:	3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine
Formula:	C10 H10 N6 O2
SMILES:	c3(CN2C=NC(=C1N=CN=C12)N)onc(c3)OC
InChi:	InChI=1S/C10H10N6O2/c1-17-7-2-6(18-15-7)3-16-5-14-9(11)8-10(16)13-4-12-8/h2,4-5H,3,11H2,1H3
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine

W5A

W5A
Name:	3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-amine
Formula:	C10 H10 N6 S
SMILES:	c1(csc(n1)C)CN2C=3C(=C(N)N=C2)N=CN=3
InChi:	InChI=1S/C10H10N6S/c1-6-15-7(3-17-6)2-16-5-14-9(11)8-10(16)13-4-12-8/h3-5H,2,11H2,1H3
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-amine

W5J

W5J
Name:	N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine
Formula:	C10 H12 N4 O2
SMILES:	c1nc2nccc2c(n1)N(C)CCC(O)=O
InChi:	InChI=1S/C10H12N4O2/c1-14(5-3-8(15)16)10-7-2-4-11-9(7)12-6-13-10/h2,4,6H,3,5H2,1H3,(H,15,16)(H,11,12,13)
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine

W5P

W5P
Name:	4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C11 H13 F N4
SMILES:	c1nc3nccc3c(n1)N2CCCC(F)C2
InChi:	InChI=1S/C11H13FN4/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,13,14,15)/t8-/m1/s1
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

W5S

W5S
Name:	7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C13 H14 N4 O
SMILES:	n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3
InChi:	InChI=1S/C13H14N4O/c1-8-9(2)17(6-10-4-3-5-18-10)13-11(8)12(14)15-7-16-13/h3-5,7H,6H2,1-2H3,(H2,14,15,16)
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

W6A

W6A
Name:	4-chloro-1H-indole-2-carboxylic acid
Formula:	C9 H6 Cl N O2
SMILES:	c2cc1c(cc(C(O)=O)n1)c(c2)Cl
InChi:	InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	4-chloro-1H-indole-2-carboxylic acid

W6D

W6D
Name:	1H-indole-4-carboxamide
Formula:	C9 H8 N2 O
SMILES:	c2nc1cccc(C(N)=O)c1c2
InChi:	InChI=1S/C9H8N2O/c10-9(12)7-2-1-3-8-6(7)4-5-11-8/h1-5,11H,(H2,10,12)
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	1H-indole-4-carboxamide

W6M

W6M
Name:	3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid
Formula:	C12 H11 N3 O4
SMILES:	c2(C(NCc1nc(C)no1)=O)cccc(C(O)=O)c2
InChi:	InChI=1S/C12H11N3O4/c1-7-14-10(19-15-7)6-13-11(16)8-3-2-4-9(5-8)12(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18)
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid

W6V

W6V
Name:	N-(1,3-thiazol-2-yl)benzamide
Formula:	C10 H8 N2 O S
SMILES:	c2c(C(=O)Nc1nccs1)cccc2
InChi:	InChI=1S/C10H8N2OS/c13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10/h1-7H,(H,11,12,13)
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	N-(1,3-thiazol-2-yl)benzamide

R9Q

R9Q
Name:	3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile
Formula:	C17 H14 N2 O2
SMILES:	CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N
InChi:	InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1
Definition date:	2020-09-21
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile

W7S

W7S
Name:	N-benzylpyrazine-2-carboxamide
Formula:	C12 H11 N3 O
SMILES:	c2c(CNC(c1cnccn1)=O)cccc2
InChi:	InChI=1S/C12H11N3O/c16-12(11-9-13-6-7-14-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	N-benzylpyrazine-2-carboxamide

X6Y

X6Y
Name:	2-O-sulfo-alpha-L-fucopyranose
Formula:	C6 H12 O8 S
SMILES:	C1(C)C(O)C(C(C(O1)O)OS(=O)(O)=O)O
InChi:	InChI=1S/C6H12O8S/c1-2-3(7)4(8)5(6(9)13-2)14-15(10,11)12/h2-9H,1H3,(H,10,11,12)/t2-,3+,4+,5-,6+/m0/s1
Synonyms:	6-deoxy-2-O-sulfo-alpha-L-galactopyranose
Definition date:	2020-12-01
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	6-deoxy-2-O-sulfo-alpha-L-galactopyranose

W7V

W7V
Name:	(1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide
Formula:	C11 H15 N3 O
SMILES:	C1CCC3C1(C(N(C)c2cnnc2)=O)C3
InChi:	InChI=1S/C11H15N3O/c1-14(9-6-12-13-7-9)10(15)11-4-2-3-8(11)5-11/h6-8H,2-5H2,1H3,(H,12,13)/t8-,11-/m1/s1
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide

W7Y

W7Y
Name:	4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C14 H18 N4
SMILES:	c1(ncnc2nccc12)N4C(C3CCC3)CCC4
InChi:	InChI=1S/C14H18N4/c1-3-10(4-1)12-5-2-8-18(12)14-11-6-7-15-13(11)16-9-17-14/h6-7,9-10,12H,1-5,8H2,(H,15,16,17)/t12-/m1/s1
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

W8A

W8A
Name:	{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid
Formula:	C8 H12 N2 O4 S
SMILES:	CC(C(N1CCNC1=O)=O)SCC(=O)O
InChi:	InChI=1S/C8H12N2O4S/c1-5(15-4-6(11)12)7(13)10-3-2-9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)/t5-/m0/s1
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid

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