Chemie クエリの検索結果 - 日本蛋白質構造データバンク

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PDB ウェブページステータス検索化合物検索: 36826 件 BIRD

EER

EER
表記:	(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
組成式:	C10 H17 N O3 S
SMILES:	C[CH](CS)C(=O)N1CCCC[CH]1C(O)=O
InChi:	InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-5-3-2-4-8(11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8-/m1/s1
定義日:	2019-12-17
最終更新日:	2020-12-11
公開日:	2020-12-16
識別子（ID）:	(2~{R})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid

EEX

EEX
表記:	(1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
組成式:	C14 H17 N O3 S
SMILES:	C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O
InChi:	InChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-6-10-4-2-3-5-11(10)12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)/t9-,12-/m1/s1
定義日:	2019-12-17
最終更新日:	2020-12-11
公開日:	2020-12-16
識別子（ID）:	(1~{R})-2-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1~{H}-isoquinoline-1-carboxylic acid

EF0

EF0
表記:	1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid
組成式:	C10 H17 N O3 S
SMILES:	C[CH](CS)C(=O)N1CCC(CC1)C(O)=O
InChi:	InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-8(3-5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-/m1/s1
定義日:	2019-12-17
最終更新日:	2020-12-11
公開日:	2020-12-16
識別子（ID）:	1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid

EF9

EF9
表記:	(3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid
組成式:	C10 H17 N O3 S
SMILES:	C[CH](CS)C(=O)N1CCC[CH](C1)C(O)=O
InChi:	InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-3-8(5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m1/s1
定義日:	2019-12-17
最終更新日:	2020-12-11
公開日:	2020-12-16
識別子（ID）:	(3~{S})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid

EFF

EFF
表記:	1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide
組成式:	C10 H18 N2 O2 S
SMILES:	C[CH](CS)C(=O)N1CCC(CC1)C(N)=O
InChi:	InChI=1S/C10H18N2O2S/c1-7(6-15)10(14)12-4-2-8(3-5-12)9(11)13/h7-8,15H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1
定義日:	2019-12-17
最終更新日:	2020-12-11
公開日:	2020-12-16
識別子（ID）:	1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide

EFR

EFR
表記:	2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanamide
組成式:	C11 H20 N2 O2 S
SMILES:	C[CH](CS)C(=O)N1CCC(CC1)CC(N)=O
InChi:	InChI=1S/C11H20N2O2S/c1-8(7-16)11(15)13-4-2-9(3-5-13)6-10(12)14/h8-9,16H,2-7H2,1H3,(H2,12,14)/t8-/m1/s1
定義日:	2019-12-17
最終更新日:	2020-12-11
公開日:	2020-12-16
識別子（ID）:	2-[1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanamide

EG0

EG0
表記:	2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid
組成式:	C11 H19 N O3 S
SMILES:	C[CH](CS)C(=O)N1CCC(CC1)CC(O)=O
InChi:	InChI=1S/C11H19NO3S/c1-8(7-16)11(15)12-4-2-9(3-5-12)6-10(13)14/h8-9,16H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
定義日:	2019-12-17
最終更新日:	2020-12-11
公開日:	2020-12-16
識別子（ID）:	2-[1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid

EKX

EKX
表記:	(1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
組成式:	C14 H17 N O3 S
SMILES:	C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O
InChi:	InChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-6-10-4-2-3-5-11(10)12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)/t9-,12+/m1/s1
定義日:	2020-01-09
最終更新日:	2020-12-11
公開日:	2020-12-16
識別子（ID）:	(1~{S})-2-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1~{H}-isoquinoline-1-carboxylic acid

GXO

GXO
表記:	[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
組成式:	C40 H51 F4 N5 O9 S
SMILES:	CC[CH]1C[CH](C)CCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C(=O)[CH]1NC(=O)OC(C)(C)C(F)(F)F)Oc4nccc5cc(OC)c(F)cc45)C(=O)N[S](=O)(=O)C6(C)CC6
InChi:	InChI=1S/C40H51F4N5O9S/c1-7-23-16-22(2)10-8-9-11-25-20-39(25,35(52)48-59(54,55)38(5)13-14-38)47-32(50)29-18-26(57-33-27-19-28(41)30(56-6)17-24(27)12-15-45-33)21-49(29)34(51)31(23)46-36(53)58-37(3,4)40(42,43)44/h9,11-12,15,17,19,22-23,25-26,29,31H,7-8,10,13-14,16,18,20-21H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/b11-9-/t22-,23-,25-,26-,29+,31+,39-/m1/s1
定義日:	2020-10-06
最終更新日:	2020-12-11
公開日:	2020-12-16
識別子（ID）:	[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate

QRV

QRV
表記:	2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium
組成式:	C20 H27 F N6 O8 P
SMILES:	c3n(C1C(C(C(COP(O)(O)=O)O1)O)F)c2c(C(NC(N)=N2)=O)[n+]3CCN(c4ccccc4)CCO
InChi:	InChI=1S/C20H26FN6O8P/c21-14-16(29)13(10-34-36(31,32)33)35-19(14)27-11-26(15-17(27)23-20(22)24-18(15)30)7-6-25(8-9-28)12-4-2-1-3-5-12/h1-5,11,13-14,16,19,28-29H,6-10H2,(H4-,22,23,24,30,31,32,33)/p+1/t13-,14+,16-,19-/m1/s1
定義日:	2019-12-13
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium

X1Y

X1Y
表記:	(2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol
組成式:	C10 H20 N2 O2
SMILES:	N1(C(O)NC(O)CC1)C2CCCCC2
InChi:	InChI=1S/C10H20N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h8-11,13-14H,1-7H2/t9-,10-/m1/s1
定義日:	2020-11-23
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	(2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol

SV5

SV5
表記:	1-(phenylmethyl)-5~{H}-pyrrolo[3,2-c]pyridin-4-one
組成式:	C14 H12 N2 O
SMILES:	O=C1NC=Cc2n(Cc3ccccc3)ccc12
InChi:	InChI=1S/C14H12N2O/c17-14-12-7-9-16(13(12)6-8-15-14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,17)
定義日:	2020-12-02
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	1-(phenylmethyl)-5~{H}-pyrrolo[3,2-c]pyridin-4-one

SV8

SV8
表記:	3-[3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one
組成式:	C20 H16 N4 O
SMILES:	O=C1NCc2c1[nH]cc2c3cnc4[nH]cc(Cc5ccccc5)c4c3
InChi:	InChI=1S/C20H16N4O/c25-20-18-17(11-24-20)16(10-21-18)14-7-15-13(8-22-19(15)23-9-14)6-12-4-2-1-3-5-12/h1-5,7-10,21H,6,11H2,(H,22,23)(H,24,25)
定義日:	2020-12-02
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	3-[3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one

SVK

SVK
表記:	3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:	C14 H12 N2
SMILES:	C(c1ccccc1)c2c[nH]c3ncccc23
InChi:	InChI=1S/C14H12N2/c1-2-5-11(6-3-1)9-12-10-16-14-13(12)7-4-8-15-14/h1-8,10H,9H2,(H,15,16)
定義日:	2020-12-02
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridine

UHJ

UHJ
表記:	N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide
組成式:	C16 H14 N4 O3 S2
SMILES:	CS(Nc1ccc(cc1)c2cncc(c2)[C@H]=C3C(=O)N/C(S3)=N)(=O)=O
InChi:	InChI=1S/C16H14N4O3S2/c1-25(22,23)20-13-4-2-11(3-5-13)12-6-10(8-18-9-12)7-14-15(21)19-16(17)24-14/h2-9,20H,1H3,(H2,17,19,21)/b14-7-
定義日:	2019-11-08
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide

SW5

SW5
表記:	3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:	C22 H22 F N5
SMILES:	Fc1ccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5)cc1
InChi:	InChI=1S/C22H22FN5/c23-19-3-1-15(2-4-19)9-17-12-26-22-21(17)10-16(11-25-22)18-13-27-28(14-18)20-5-7-24-8-6-20/h1-4,10-14,20,24H,5-9H2,(H,25,26)
定義日:	2020-12-02
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine

SW8

SW8
表記:	3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:	C22 H22 F N5
SMILES:	Fc1cccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5)c1
InChi:	InChI=1S/C22H22FN5/c23-19-3-1-2-15(9-19)8-17-12-26-22-21(17)10-16(11-25-22)18-13-27-28(14-18)20-4-6-24-7-5-20/h1-3,9-14,20,24H,4-8H2,(H,25,26)
定義日:	2020-12-02
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine

SWB

SWB
表記:	3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1~{H}-pyrrolo[3,4-b]pyrrol-6-one
組成式:	C14 H12 N4 O
SMILES:	Cc1c[nH]c2ncc(cc12)c3c[nH]c4C(=O)NCc34
InChi:	InChI=1S/C14H12N4O/c1-7-3-16-13-9(7)2-8(4-17-13)10-5-15-12-11(10)6-18-14(12)19/h2-5,15H,6H2,1H3,(H,16,17)(H,18,19)
定義日:	2020-12-02
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one

VCJ

VCJ
表記:	tetrakis(4-fluorophenyl)phosphanium
組成式:	C24 H16 F4 P
SMILES:	c1c(ccc(c1)F)[P+](c2ccc(cc2)F)(c3ccc(F)cc3)c4ccc(cc4)F
InChi:	InChI=1S/C24H16F4P/c25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24/h1-16H/q+1
定義日:	2020-07-28
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	tetrakis(4-fluorophenyl)phosphanium

SWK

SWK
表記:	3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:	C22 H22 F N5
SMILES:	Fc1ccccc1Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
InChi:	InChI=1S/C22H22FN5/c23-21-4-2-1-3-15(21)9-17-12-26-22-20(17)10-16(11-25-22)18-13-27-28(14-18)19-5-7-24-8-6-19/h1-4,10-14,19,24H,5-9H2,(H,25,26)
定義日:	2020-12-02
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine

SWN

SWN
表記:	3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:	C22 H23 N5
SMILES:	C1CC(CCN1)n2cc(cn2)c3cnc4[nH]cc(Cc5ccccc5)c4c3
InChi:	InChI=1S/C22H23N5/c1-2-4-16(5-3-1)10-18-13-25-22-21(18)11-17(12-24-22)19-14-26-27(15-19)20-6-8-23-9-7-20/h1-5,11-15,20,23H,6-10H2,(H,24,25)
定義日:	2020-12-02
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine

VUG

VUG
表記:	1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
組成式:	C22 H29 N3
SMILES:	c4cc(N1CCN(CC1)C3CCC(c2cccc(C)c2)CC3)cnc4
InChi:	InChI=1S/C22H29N3/c1-18-4-2-5-20(16-18)19-7-9-21(10-8-19)24-12-14-25(15-13-24)22-6-3-11-23-17-22/h2-6,11,16-17,19,21H,7-10,12-15H2,1H3/t19-,21+
定義日:	2020-09-16
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine

VUJ

VUJ
表記:	5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
組成式:	C23 H29 N3 O
SMILES:	C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=CC(NC=4)=O
InChi:	InChI=1S/C23H29N3O/c1-18-3-2-4-21(15-18)20-6-8-22(9-7-20)26-13-11-25(12-14-26)17-19-5-10-23(27)24-16-19/h2-6,8,10,15-16,20,22H,7,9,11-14,17H2,1H3,(H,24,27)/t20-,22+/m0/s1
定義日:	2020-09-16
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one

VUM

VUM
表記:	5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
組成式:	C23 H28 F3 N3 O2
SMILES:	C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc(ccc3)C(F)(F)F)CC4)=O
InChi:	InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22-
定義日:	2020-09-16
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one

RSN

RSN
表記:	(3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid
組成式:	C17 H23 N5 O10 S
SMILES:	N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23
InChi:	InChI=1S/C17H23N5O10S/c18-8-1-7(4-23)2-10-13(8)22(6-20-10)17-15(27)14(26)11(32-17)5-31-33(29,30)21-16(28)9(19)3-12(24)25/h1-2,6,9,11,14-15,17,23,26-27H,3-5,18-19H2,(H,21,28)(H,24,25)/t9-,11+,14+,15+,17+/m0/s1
定義日:	2020-10-20
最終更新日:	2020-12-04
公開日:	2020-12-09
識別子（ID）:	(3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid

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