Chemie Search results for query - 日本蛋白質結構資料庫

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 44216 results BIRD

WX4

WX4
Name:	{1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
Formula:	C14 H17 N7 O
SMILES:	C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4
InChi:	InChI=1S/C14H17N7O/c22-8-10-6-21(19-18-10)11-2-1-5-20(7-11)14-12-3-4-15-13(12)16-9-17-14/h3-4,6,9,11,22H,1-2,5,7-8H2,(H,15,16,17)/t11-/m1/s1
Definition date:	2020-11-17
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	{1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

WX7

WX7
Name:	5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
Formula:	C13 H14 N6 O2
SMILES:	C4N(c2c1c(ncc1)ncn2)CC(C3=NNC(O3)=O)CC4
InChi:	InChI=1S/C13H14N6O2/c20-13-18-17-12(21-13)8-2-1-5-19(6-8)11-9-3-4-14-10(9)15-7-16-11/h3-4,7-8H,1-2,5-6H2,(H,18,20)(H,14,15,16)/t8-/m1/s1
Definition date:	2020-11-17
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one

L3X

L3X
Name:	3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)
Formula:	C12 H18 N7 O7 P
SMILES:	O=P(O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1NC(=O)CN
InChi:	InChI=1S/C12H18N7O7P/c13-1-6(20)18-7-5(2-25-27(22,23)24)26-12(9(7)21)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,21H,1-2,13H2,(H,18,20)(H2,14,15,16)(H2,22,23,24)/t5-,7-,9-,12-/m1/s1
Definition date:	2022-02-25
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)

QLF

QLF
Name:	(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C19 H19 N3 O4
SMILES:	O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:	InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

QLU

QLU
Name:	(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C19 H19 N3 O4
SMILES:	O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:	InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m1/s1
Definition date:	2022-06-14
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

RVO

RVO
Name:	5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine
Formula:	C13 H14 Cl N5 O
SMILES:	Clc1c(ncnc1N)N1CCC(C1)Oc1ccncc1
InChi:	InChI=1S/C13H14ClN5O/c14-11-12(15)17-8-18-13(11)19-6-3-10(7-19)20-9-1-4-16-5-2-9/h1-2,4-5,8,10H,3,6-7H2,(H2,15,17,18)/t10-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine

RVS

RVS
Name:	(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
Formula:	C22 H23 N3 O4
SMILES:	O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CCC1C(=O)O
InChi:	InChI=1S/C22H23N3O4/c26-20(14-5-8-15(9-6-14)23-22(29)24-16-10-11-16)25-19-17-4-2-1-3-13(17)7-12-18(19)21(27)28/h1-6,8-9,16,18-19H,7,10-12H2,(H,25,26)(H,27,28)(H2,23,24,29)/t18-,19+/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

RW5

RW5
Name:	[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
Formula:	C18 H20 N4 O2
SMILES:	CC1CCN(C(C1)c1ccc(C)o1)C(=O)c1ncnc2[NH]ccc21
InChi:	InChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

RWC

RWC
Name:	(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
Formula:	C21 H21 N3 O4
SMILES:	O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1CC(Cc2ccccc21)C(=O)O
InChi:	InChI=1S/C21H21N3O4/c25-19(13-5-7-16(8-6-13)22-21(28)23-17-9-10-17)24-12-15(20(26)27)11-14-3-1-2-4-18(14)24/h1-8,15,17H,9-12H2,(H,26,27)(H2,22,23,28)/t15-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

RWL

RWL
Name:	9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
Formula:	C9 H8 Cl N7 S
SMILES:	Clc1nc(Cn2cnc3c(N)nc(N)nc23)cs1
InChi:	InChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

RWQ

RWQ
Name:	[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
Formula:	C16 H17 F N4 O
SMILES:	Fc1ccc2c3c(ncnc3[NH]c2c1)N1CCCC(CO)C1
InChi:	InChI=1S/C16H17FN4O/c17-11-3-4-12-13(6-11)20-15-14(12)16(19-9-18-15)21-5-1-2-10(7-21)8-22/h3-4,6,9-10,22H,1-2,5,7-8H2,(H,18,19,20)/t10-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol

RXX

RXX
Name:	9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine
Formula:	C14 H13 N7 O S
SMILES:	Nc1nc(N)nc2c1ncn2Cc1csc(n1)c1oc(C)cc1
InChi:	InChI=1S/C14H13N7OS/c1-7-2-3-9(22-7)13-18-8(5-23-13)4-21-6-17-10-11(15)19-14(16)20-12(10)21/h2-3,5-6H,4H2,1H3,(H4,15,16,19,20)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine

RY6

RY6
Name:	(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C18 H17 N3 O5
SMILES:	NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:	InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

RYC

RYC
Name:	(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C18 H17 N3 O5
SMILES:	NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:	InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

RYI

RYI
Name:	(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
Formula:	C14 H18 N4 O2 S
SMILES:	O=S1(=O)CCC2(CCCN(C2)c2ncnc3[NH]ccc32)C1
InChi:	InChI=1S/C14H18N4O2S/c19-21(20)7-4-14(9-21)3-1-6-18(8-14)13-11-2-5-15-12(11)16-10-17-13/h2,5,10H,1,3-4,6-9H2,(H,15,16,17)/t14-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione

RYQ

RYQ
Name:	9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
Formula:	C10 H11 N7 S
SMILES:	Cc1nc(Cn2cnc3c(N)nc(N)nc23)cs1
InChi:	InChI=1S/C10H11N7S/c1-5-14-6(3-18-5)2-17-4-13-7-8(11)15-10(12)16-9(7)17/h3-4H,2H2,1H3,(H4,11,12,15,16)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

RZ9

RZ9
Name:	5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
Formula:	C13 H14 N6 O2
SMILES:	O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]ccc21
InChi:	InChI=1S/C13H14N6O2/c20-13-18-17-12(21-13)8-2-1-5-19(6-8)11-9-3-4-14-10(9)15-7-16-11/h3-4,7-8H,1-2,5-6H2,(H,18,20)(H,14,15,16)/t8-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one

RZI

RZI
Name:	9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
Formula:	C12 H13 N7 S
SMILES:	Nc1nc(N)nc2c1ncn2Cc1csc(n1)C1CC1
InChi:	InChI=1S/C12H13N7S/c13-9-8-10(18-12(14)17-9)19(5-15-8)3-7-4-20-11(16-7)6-1-2-6/h4-6H,1-3H2,(H4,13,14,17,18)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

2IY

2IY
Name:	3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile
Formula:	C11 H8 Cl N3 S
SMILES:	CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N
InChi:	InChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
Definition date:	2021-06-22
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile

2QI

2QI
Name:	calcitroic acid
Formula:	C23 H34 O4
SMILES:	C[CH](CC(O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1
Synonyms:	(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid
Definition date:	2021-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid

3EI

3EI
Name:	4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol
Formula:	C16 H12 N4 O S
SMILES:	Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1
InChi:	InChI=1S/C16H12N4OS/c21-12-6-4-11(5-7-12)18-16-19-13(10-22-16)14-9-17-15-3-1-2-8-20(14)15/h1-10,21H,(H,18,19)
Definition date:	2021-06-24
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol

3IM

3IM
Name:	2,6-ditert-butyl-4-methyl-phenol
Formula:	C15 H24 O
SMILES:	Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
InChi:	InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
Synonyms:	2,6-di-tert-butyl-p-cresol
Definition date:	2021-07-18
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	2,6-di~{tert}-butyl-4-methyl-phenol

57I

57I
Name:	methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
Formula:	C22 H23 N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+]([O-])=O
InChi:	InChI=1S/C22H23NO10/c1-12-7-9-13(10-8-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-5-3-4-6-15(14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside

59O

59O
Name:	methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Formula:	C22 H22 Cl N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(Cl)cc1[N+]([O-])=O
InChi:	InChI=1S/C22H22ClNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside

5A4

5A4
Name:	methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Formula:	C22 H22 F N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(F)cc1[N+]([O-])=O
InChi:	InChI=1S/C22H22FNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside

<505 506 507 508 509 510 511512513 514 515 516 517 518 519 520 >

243531

數據於2025-10-22公開中

PDB statistics

PDBj update info

Contact PDBj

numon